Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective.

ABSTRACT: In this work semi-experimental and theoretical equilibrium geometries of 10 sulfur-containing organic molecules, as well as 4 oxygenated ones, are determined by means of a computational protocol based on density functional theory. The results collected in the present paper further enhance our online database of accurate semi-experimental equilibrium molecular geometries, adding 13 new molecules containing up to 8 atoms, for 12 of which the first semi-experimental equilibrium structure is reported, to the best of our knowledge. We focus in particular on sulfur-containing compounds, aiming both to provide new accurate data on some rather important chemical moieties, only marginally represented in the literature of the field, and to examine the structural features of carbon-sulfur bonds in th

SUBMITTER: Penocchio E 

PROVIDER: S-EPMC5595238 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature